2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide

C9H17F2NO2S — CID 103769909

IUPAC2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(O)C(F)F
InChIInChI=1S/C9H17F2NO2S/c1-2-3-4-15-6-8(14)12-5-7(13)9(10)11/h7,9,13H,2-6H2,1H3,(H,12,14)
InChIKeyHDKJPLDSUYIQCV-UHFFFAOYSA-N
MW241.30 g/mol
LogP1.26
Rot. Bonds8

About 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide

2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide (PubChem CID 103769909) has the molecular formula C9H17F2NO2S and a molecular weight of 241.30 g/mol. Its IUPAC name is 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide.

Molecular Properties

Compound Name2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide
PubChem CID103769909
Molecular FormulaC9H17F2NO2S
Molecular Weight241.30 g/mol
Exact Mass241.09
IUPAC Name2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide
SMILESCCCCSCC(=O)NCC(O)C(F)F
InChIInChI=1S/C9H17F2NO2S/c1-2-3-4-15-6-8(14)12-5-7(13)9(10)11/h7,9,13H,2-6H2,1H3,(H,12,14)
InChIKeyHDKJPLDSUYIQCV-UHFFFAOYSA-N
XLogP1.26
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.30
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

S-[2-(propanoylamino)ethyl] (3S)-4-fluoro-3-hydroxybutanethioate
CID 59907762
[(3S)-3-ethyl-4-oxopentyl]-[2-hydroxy-3-[(2,2,2-trifluoroacetyl)amino]propyl]-methylsulfanium chloride
CID 161238307
2-(4-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 65418381
2-(3-hydroxy-2-methylpropyl)sulfanyl-N-(2,2,2-trifluoroethyl)acetamide
CID 65821499
3-ethylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]propanamide
CID 78886853
2-propylsulfanyl-N-[2-(2,2,2-trifluoroethoxy)ethyl]acetamide
CID 78894174
2-(2,3-dihydroxypropylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 79681872
2-(3-hydroxybutan-2-ylsulfanyl)-N-(2,2,2-trifluoroethyl)acetamide
CID 103706056
2-tert-butylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103723056
2-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103723390
3-methylsulfanyl-N-(3,3,3-trifluoro-2-hydroxypropyl)propanamide
CID 103726229
2-(2-methoxyethylsulfanyl)-N-(3,3,3-trifluoro-2-hydroxypropyl)acetamide
CID 103726230

Frequently Asked Questions

What is the IUPAC name of 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide?
The IUPAC name of 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide (CID 103769909) is 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide.
What is the SMILES notation for 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide?
The canonical SMILES for 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide is CCCCSCC(=O)NCC(O)C(F)F.
What is the InChIKey of 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide?
The InChIKey is HDKJPLDSUYIQCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17F2NO2S/c1-2-3-4-15-6-8(14)12-5-7(13)9(10)11/h7,9,13H,2-6H2,1H3,(H,12,14).
What are the key properties of 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide?
2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide has a molecular weight of 241.30 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylsulfanyl-N-(3,3-difluoro-2-hydroxypropyl)acetamide is sourced from PubChem (CID 103769909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).